Statistical thermodynamics of 1-butanol, 2-methyl-1-propanol, and butanal

Journal of Chemical Physics

Volumn 136, Issue 3, 2012, Pages

  Seal, Prasenjit ^a   Papajak, Ewa ^a   Yu, Tao ^a   Truhlar, Donald G ^a  

^a University of Minnesota   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

1-BUTANOL; ANHARMONICITIES; BUTANAL; COUPLED-CLUSTER THEORY; DATA SERIES; ELECTRONIC STRUCTURE CALCULATIONS; EMPIRICAL DATA; EXPERIMENTAL DATA; GROUP ADDITIVITY; LOCAL HARMONIC APPROXIMATION; PARTITION FUNCTIONS; RESEARCH CENTER; THERMODYNAMIC QUANTITIES; TORSIONAL ANHARMONICITY; VAPOR PHASE;

ALCOHOLS; ELECTRONIC STRUCTURE; QUANTUM THEORY; STATISTICAL MECHANICS; THERMODYNAMIC PROPERTIES;

DENSITY FUNCTIONAL THEORY;

ALDEHYDE; BUTANOL; BUTYRALDEHYDE; ISOBUTANOL;

ARTICLE; CHEMISTRY; QUANTUM THEORY; STATISTICAL MODEL; THERMODYNAMICS;

1-BUTANOL; ALDEHYDES; BUTANOLS; MODELS, STATISTICAL; QUANTUM THEORY; THERMODYNAMICS;

EID: 84856011391     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3674995     Document Type: Article

References (32)

1. C.-W. Zhou, J. M. Simmie, and H. J. Curran, Combust. Flame 158, 726 (2011). 10.1016/j.combustflame.2010.11.002
2. S. S. Vasu, D. F. Davidson, R. K. Hanson, and D. M. Golden, Chem. Phys. Lett. 497, 26 (2010). 10.1016/j.cplett.2010.08.001
3. M. D. Hurley, T. J. Wallington, L. Laursen, M. S. Javadi, O. J. Nielsen, T. Yamanaka, and M. Kawasaki, J. Phys. Chem. A 113, 7011 (2009). 10.1021/jp810585c
4. D. H. Semmes, A. R. Ravishankara, C. A. Gump-Perkins, and P. H. Wine, Int. J. Chem. Kinet. 17, 303 (1985). 10.1002/kin.550170307
5. J. A. Kerr and D. W. Sheppard, Environ. Sci. Technol. 15, 960 (1981). 10.1021/es00090a012 (Pubitemid 11010484)
6. G. S. Parks, J. Am. Chem. Soc. 47, 338 (1925). 10.1021/ja01679a009
7. J. Tjebbes, Acta Chem. Scand. 14, 180 (1960). 10.3891/acta.chem.scand.14- 0180
8. E. Strmse, H. G. Rnne, and A. L. Lydersen, J. Chem. Eng. Data 15, 286 (1970). 10.1021/je60045a040
9. S. W. Benson, Thermochemical Kinetics, 2nd ed. (Wiley-Interscience, New York, 1976).
10. J. Zheng, T. Yu, E. Papajak, I. M. Alecu, S. L. Mielke, and D. G. Truhlar, Phys. Chem. Chem. Phys. 13, 10885 (2011). 10.1039/c0cp02644a
11. T. Yu, J. Zheng and D. G. Truhlar, Chem. Sci. 2, 2199 (2011). 10.1039/c1sc00225b
12. J. Zheng, T. Yu, and D. G. Truhlar, Phys. Chem. Chem. Phys. 13, 19318 (2011). 10.1039/c1cp21829h
13. T. F. Miller III and D. C. Clary, Phys. Chem. Chem. Phys. 6, 2563 (2004); 10.1039/b314644h T. F. Miller III and D. C. Clary, Mol. Phys. 103, 1573 (2005). 10.1080/00268970500096145
14. P. Vansteenkiste, V. Van Speybroeck, E. Pauwels, and M. Waroquier, Chem. Phys. 314, 109 (2005). 10.1016/j.chemphys.2005.01.029 K. Van Cauter, V. Van Speybroeck, P. Vansteeenkiste, M.-F. Reyniers, and M. Waroquier, ChemPhysChem 7, 131 (2006). 10.1002/cphc.200500249
15. I. M. Alecu, J. Zheng, Y. Zhao, and D. G. Truhlar, J. Chem. Theor. Comput. 6, 2872 (2010). 10.1021/ct100326h
16. Y. Zhao and D. G. Truhlar, Theor. Chem. Acc. 120, 215 (2008). 10.1007/s00214-007-0310-x
17. Y. Zhao and D. G. Truhlar, J. Chem. Theory Comput. 4, 1849 (2008). 10.1021/ct800246v
18. R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys. 72, 650 (1980); 10.1063/1.438955 T. Clark, J. Chandrasekhar, G. W. Spitznagel, and P. v. R. Schleyer, J. Comp. Chem. 4, 294 (1983); 10.1002/jcc.540040303 M. J. Frisch, J. A. Pople, and J. S. Binkley, J. Chem. Phys. 80, 3265 (1984). 10.1063/1.447079
19. B. J. Lynch, Y. Zhao, and D. G. Truhlar, J. Phys. Chem. A 107, 1384 (2003). 10.1021/jp021590l
20. E. Papajak and D. G. Truhlar, J. Chem. Theor. Comput. 6, 597 (2010); 10.1021/ct900566x E. Papajak and D. G. Truhlar, J. Chem. Theor. Comput. 7, 10 (2011). 10.1021/ct1005533
21. T. B. Adler, G. Knizia, and H.-J. Werner, J. Chem. Phys. 127, 221106 (2007); 10.1063/1.2817618 G. Knizia, T. B. Adler, and H.-J. Werner, J. Chem. Phys. 130, 054104 (2009); 10.1063/1.3054300 F. R. Manby, J. Chem. Phys. 119, 4607 (2003). 10.1063/1.1594713
22. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 09, Revision A.02, Gaussian, Inc., Wallingford, CT, 2009.
23. H.-J. Werner, P. J. Knowles, F. R. Manby, M. Schtz, P. Celani, MOLPRO, version 2010.1, a package of ab initio programs, 2010, see http://www.molpro. net.
24. J. Zheng, S. L. Mielke, K. L. Clarkson, and D. G. Truhlar, MSTOR computer program, version 2011, University of Minnesota, Minneapolis, 2011.
25. G. P. Moss, Pure Applied Chem. 68, 2222 (1996). 10.1351/pac199668122193
26. See supplementary material at http://dx.doi.org/10.1063/1.3674995 E-JCPSA6-136-030202 for all the structures and corresponding zero-point-exclusive and zero-point-inclusive relative conformational energies for 1-butanol obtained with M08-SO and M06-2X density functionals and MG3S basis set.
27. K. Ohno, H. Yoshida, H. Watanabe, T. Fujita, and H. Matsuura, J. Phys. Chem. 98, 6924 (1994). 10.1021/j100079a007
28. J. Moc, J. M. Simme, and H. J. Curran, J. Mol. Struct. 928, 149 (2009). 10.1016/j.molstruc.2009.03.026
29. T. Yu, J. Zheng, and D. G. Truhlar, Phys. Chem. Chem. Phys. 14, 482 (2012). 10.1039/c1cp22578b
30. M. Frenkel, G. J. Kabo, K. N. Marsh, G. N. Roganov, and R. C. Wilhoit, Thermodynamics of Organic Compounds in the Gas State, TRC Data Series Vol. II (CRC, Boca Raton, FL, 1994).
31. CRC Handbook of Chemistry and Physics, 91st ed. (CRC, Boca Raton, 2011).
32. API tables: Selected Values of Properties of Hydrocarbons and Related Compounds, American Petroleum Institute Research Project Vol. 44 (Carnegie, Pittsburgh, 1953).